BACHEM-ZINC03776577

MMsINC code: MMs00484592

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₇
• SMILES: OC(C(NC(=O)C(NC(=O)C1NCCC1)CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C14H23N3O7/c1-7(18)11(14(23)24)17-13(22)9(4-5-10(19)20)16-12(21)8-3-2-6-15-8/h7-9,11,15,18H,2-6H2,1H3,(H,16,21)(H,17,22)(H,19,20)(H,23,24)/t7-,8+,9+,11+/m1/s1

Potential Energy
Epot(MMFF94)=75.8989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.352 g/mol
• logS: -0.45504
• SlogP: -1.9618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397384
• Sterimol/B1: 2.59079
• Sterimol/B2: 3.00115
• Sterimol/B3: 3.03893
• Sterimol/B4: 9.48392
• Sterimol/L: 16.2061

Surface and Volume Properties

• Accessible surface: 596.326
• Positive charged surface: 412.902
• Negative charged surface: 183.423
• Volume: 306.875
• Hydrophobic surface: 283.084
• Hydrophilic surface: 313.242

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0